TY  - JOUR
N1  - © 2007 The American Physical Society
IS  - 5
AV  - public
VL  - 99
Y1  - 2007/08/02/
TI  - Solvent effects on charge spatial extent in DNA and implications for transfer.
A1  - Mantz, YA
A1  - Gervasio, FL
A1  - Laino, T
A1  - Parrinello, M
JF  - Physical Review Letters
SN  - 0031-9007
UR  - http://dx.doi.org/10.1103/PhysRevLett.99.058104
ID  - discovery1385031
N2  - To clarify the role played by water in facilitating long-range DNA charge transport, carefully designed, state-of-the-art, self-interaction corrected density-functional quantum mechanical and molecular mechanical (SIC-QM/MM) simulations are performed for the first time on two ionized adenine:thymine bridge models in explicit water solvent at finite temperature. For random solvent configurations, the charge is partially delocalized. However, a charge localization on different, well-separated adenines can be induced and is correlated with a restructuring of their first solvation shells. Thus, the importance of water in the mechanism of long-range charge transport is explicitly demonstrated, and the microscopic conditions for a charge localization are revealed.
ER  -